CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-595.877556
Energy at 298.15K	-595.890413
Nuclear repulsion energy	315.026804

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3024	25.55
2	A	3132	3021	27.56
3	A	3128	3018	22.81
4	A	3121	3010	26.70
5	A	3114	3004	54.86
6	A	3108	2998	1.41
7	A	3053	2945	25.03
8	A	3042	2934	20.03
9	A	3037	2930	26.23
10	A	3033	2926	17.91
11	A	3024	2917	3.06
12	A	2689	2594	5.52
13	A	1493	1440	3.88
14	A	1478	1426	3.63
15	A	1472	1420	21.82
16	A	1463	1411	2.12
17	A	1461	1409	4.10
18	A	1455	1404	1.39
19	A	1400	1350	7.35
20	A	1388	1339	11.28
21	A	1381	1332	3.39
22	A	1363	1315	1.17
23	A	1331	1284	0.49
24	A	1300	1254	3.22
25	A	1231	1188	23.00
26	A	1192	1150	1.98
27	A	1167	1126	6.82
28	A	1152	1111	1.53
29	A	1086	1048	1.32
30	A	1032	996	12.06
31	A	974	939	2.59
32	A	963	929	0.87
33	A	929	896	1.93
34	A	918	886	1.03
35	A	883	852	1.84
36	A	792	764	3.11
37	A	687	663	2.58
38	A	477	460	0.41
39	A	404	390	0.42
40	A	373	360	0.13
41	A	358	346	0.14
42	A	331	319	1.17
43	A	250	241	0.94
44	A	234	226	2.07
45	A	225	217	0.19
46	A	195	188	1.32
47	A	164	158	11.22
48	A	59	57	1.84

Unscaled Zero Point Vibrational Energy (zpe) 34838.3 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 33605.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3PW91/aug-cc-pVDZ

A	B	C
0.12246	0.07058	0.04789

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.173	-1.653	0.128
H2	-2.067	-2.066	-0.359
H3	-0.325	-2.303	-0.125
H4	-1.325	-1.712	1.216
C5	0.537	1.874	-0.027
H6	-0.281	2.513	0.331
H7	1.465	2.251	0.421
H8	0.619	1.984	-1.118
S9	1.770	-0.617	-0.109
H10	2.705	0.193	0.444
C11	0.298	0.417	0.353
H12	0.182	0.335	1.445
C13	-0.947	-0.204	-0.310
H14	-0.773	-0.195	-1.399
C15	-2.201	0.628	-0.022
H16	-2.364	0.735	1.061
H17	-2.150	1.632	-0.460
H18	-3.086	0.132	-0.443

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0987	1.0972	1.1006	3.9225	4.2660	4.7210	4.2415	3.1287	4.3061	2.5495	2.7427	1.5310	2.1496	2.5070	2.8273	3.4780	2.6788
H2	1.0987		1.7738	1.7765	4.7337	4.9632	5.6319	4.9182	4.1092	5.3402	3.5021	3.7516	2.1735	2.5020	2.7178	3.1536	3.7002	2.4239
H3	1.0972	1.7738		1.7741	4.2655	4.8379	4.9233	4.5003	2.6893	3.9663	2.8310	3.1109	2.1968	2.5039	3.4812	3.8458	4.3505	3.6952
H4	1.1006	1.7765	1.7741		4.2278	4.4419	4.9119	4.7843	3.5408	4.5242	2.8132	2.5525	2.1792	3.0743	2.7889	2.6628	3.8310	3.0423
C5	3.9225	4.7337	4.2655	4.2278		1.0987	1.0979	1.0988	2.7800	2.7835	1.5243	2.1592	2.5683	2.8061	3.0078	3.3014	2.7319	4.0413
H6	4.2660	4.9632	4.8379	4.4419	1.0987		1.7681	1.7860	3.7680	3.7834	2.1748	2.4903	2.8702	3.2512	2.7139	2.8349	2.2123	3.7601
H7	4.7210	5.6319	4.9233	4.9119	1.0979	1.7681		1.7763	2.9321	2.4028	2.1749	2.5231	3.5181	3.7818	4.0337	4.1682	3.7718	5.0942
H8	4.2415	4.9182	4.5003	4.7843	1.0988	1.7860	1.7763		3.0174	3.1620	2.1729	3.0785	2.8087	2.6002	3.3150	3.8997	2.8672	4.1967
S9	3.1287	4.1092	2.6893	3.5408	2.7800	3.7680	2.9321	3.0174		1.3547	1.8574	2.4168	2.7548	2.8821	4.1622	4.5040	4.5326	4.9249
H10	4.3061	5.3402	3.9663	4.5242	2.7835	3.7834	2.4028	3.1620	1.3547		2.4193	2.7177	3.7494	3.9547	4.9471	5.1353	5.1436	5.8590
C11	2.5495	3.5021	2.8310	2.8132	1.5243	2.1748	2.1749	2.1729	1.8574	2.4193		1.1007	1.5408	2.1429	2.5355	2.7728	2.8511	3.4881
H12	2.7427	3.7516	3.1109	2.5525	2.1592	2.4903	2.5231	3.0785	2.4168	2.7177	1.1007		2.1551	3.0467	2.8139	2.6061	3.2788	3.7799
C13	1.5310	2.1735	2.1968	2.1792	2.5683	2.8702	3.5181	2.8087	2.7548	3.7494	1.5408	2.1551		1.1032	1.5326	2.1844	2.2005	2.1701
H14	2.1496	2.5020	2.5039	3.0743	2.8061	3.2512	3.7818	2.6002	2.8821	3.9547	2.1429	3.0467	1.1032		2.1481	3.0745	2.4733	2.5251
C15	2.5070	2.7178	3.4812	2.7889	3.0078	2.7139	4.0337	3.3150	4.1622	4.9471	2.5355	2.8139	1.5326	2.1481		1.1008	1.0968	1.0985
H16	2.8273	3.1536	3.8458	2.6628	3.3014	2.8349	4.1682	3.8997	4.5040	5.1353	2.7728	2.6061	2.1844	3.0745	1.1008		1.7794	1.7737
H17	3.4780	3.7002	4.3505	3.8310	2.7319	2.2123	3.7718	2.8672	4.5326	5.1436	2.8511	3.2788	2.2005	2.4733	1.0968	1.7794		1.7686
H18	2.6788	2.4239	3.6952	3.0423	4.0413	3.7601	5.0942	4.1967	4.9249	5.8590	3.4881	3.7799	2.1701	2.5251	1.0985	1.7737	1.7686

picture of 2-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	112.191	C1	C13	H14	108.287
C1	C13	C15	109.834	H2	C1	H3	107.758
H2	C1	H4	107.753	H2	C1	C13	110.406
H3	C1	H4	107.648	H3	C1	C13	112.359
H4	C1	C13	110.740	C5	C11	S9	110.200
C5	C11	H12	109.625	C5	C11	C13	113.842
H6	C5	H7	107.211	H6	C5	H8	108.733
H6	C5	C11	110.978	H7	C5	H8	107.928
H7	C5	C11	111.033	H8	C5	C11	110.825
S9	C11	H12	106.763	S9	C11	C13	107.964
H10	S9	C11	96.479	C11	C13	H14	107.125
C11	C13	C15	111.177	H12	C11	C13	108.183
C13	C15	H16	111.032	C13	C15	H17	112.574
C13	C15	H18	110.045	H14	C13	C15	108.063
H16	C15	H17	108.136	H16	C15	H18	107.506
H17	C15	H18	107.346

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.813
2	H	-0.149
3	H	-0.190
4	H	-0.096
5	C	0.702
6	H	-0.165
7	H	-0.244
8	H	-0.106
9	S	0.096
10	H	0.029
11	C	0.110
12	H	-0.431
13	C	-0.318
14	H	-0.499
15	C	0.920
16	H	-0.087
17	H	-0.188
18	H	-0.194

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-1.017	1.296	0.557	1.739
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.511	2.585	1.735
y	2.585	-48.424	0.858
z	1.735	0.858	-48.276

Traceless
	x	y	z
x	0.839	2.585	1.735
y	2.585	-0.531	0.858
z	1.735	0.858	-0.308

Polar
3z²-r²	-0.617
x²-y²	0.913
xy	2.585
xz	1.735
yz	0.858

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	14.479	-0.317	-0.050
y	-0.317	13.109	-0.022
z	-0.050	-0.022	10.812

<r²> (average value of r²) Å²

<r²>	250.518
(<r²>)^1/2	15.828

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H12S (2-Butanethiol, 3-methyl-)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)